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Molecule
3,5-Dimethoxybenzoic Acid
CAS: 1132-21-4 · C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1132-21-4
- Molecular Formula
- C9H10O4
- Molecular Mass
- 182.17 g/mol
Identifiers
CAS Registry Number
1132-21-4
SMILES
COc1cc(OC)cc(C(=O)O)c1
InChI Key
IWPZKOJSYQZABD-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)
Names and Synonyms
- 3,5-Dimethoxybenzoic Acid Systematic Name
- Benzoic acid, 3,5-dimethoxy- Synonym
- 3,5-Dimethoxybenzoic acid Synonym
- NSC 43744 Synonym
- NSC 8514 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.17 g/mol | CAS Common Chemistry |
| 182.17499999999998 g/mol | RDKit | |
| 182.175 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(OC)C=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IWPZKOJSYQZABD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185.5 °C | CAS Common Chemistry |
| Name | 3,5-Dimethoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 1.402 | RDKit |
| Molar Refractivity | 46.50530000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 182.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 182.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O4.
